Fig. 3: Solvation structure and reduction stability.
From: Borate–pyran lean electrolyte-based Li-metal batteries with minimal Li corrosion
a, Coordination number (N) obtained from radial distribution functions calculated by MD simulations. r, radial distance from Li+. b, Coordination number distributions within LiBF4, LiTFSI and FEC in the borate–pyran electrolyte, along with snapshots of the dominant structures for the electrolyte. c, Reduction potentials and Li+ binding energies of various organic solvents and anions (THP, tetrahydrofuran (THF), 1,3-dioxolane (DOL), diethyl ether (DEE), DME, diglyme (G2), diethyl carbonate (DEC), EC, FEC, BF4− and TFSI−). d, Comparison of reduction potentials of solvent and salt configurations of a typical ether electrolyte (LiFSI DME) and borate–pyran electrolyte (LiBF4/LiTFSI THP:FEC). Taking into account that the reduction potential varies with concentration, the reduction potentials for concentrated (COSMO-RS model) and diluted (COSMO with εsolvent) environments are calculated separately and presented as a range. The grey symbols represent a molecule/Li+ solvate with a population of less than 1%.
